4-methylpyrimidine-2-carbonitrile

• ChemBase ID: 287600
• Molecular Formular: C6H5N3
• Molecular Mass: 119.124
• Monoisotopic Mass: 119.04834718
• SMILES: Cc1ccnc(n1)C#N
• Canonical SMILES: Cc1ccnc(n1)C#N
• InChI: InChI=1S/C6H5N3/c1-5-2-3-8-6(4-7)9-5/h2-3H,1H3
• InChIKey: XXQWGLMZNGIYQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylpyrimidine-2-carbonitrile
• IUPAC Traditional name: 4-methylpyrimidine-2-carbonitrile
• Synonyms: 4-Methylpyrimidine-2-carbonitrile

Database IDs

• CAS Number: 77768-02-6
• PubChem SID: 180673131
• PubChem CID: 12684324

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7954489
• LogD (pH = 7.4): 0.795449
• Log P: 0.795449
• Molar Refractivity: 32.6963 cm^3
• Polarizability: 12.152465 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 96%; 97%